Registration Dossier
Registration Dossier
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EC number: 275-063-2 | CAS number: 70955-74-7
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Modelled information was provided as standard assays are not anticipated to work for this substance.
Data source
Reference
- Reference Type:
- other: Modelling Report
- Title:
- EPISuite Results for Diisotridecyl Phosphonate
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- EPISuite Model 4.1
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data using accepted model.
- GLP compliance:
- no
- Type of method:
- other: modelled data
Test material
- Reference substance name:
- Diisotridecyl phosphonate
- EC Number:
- 275-063-2
- EC Name:
- Diisotridecyl phosphonate
- Cas Number:
- 70955-74-7
- Molecular formula:
- C26H55O3P
- IUPAC Name:
- diisotridecyl phosphonate
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 0 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 2.967e-006 mg/L
SMILES : O=P(OCCC(C)CC(C)CC(C)CCC)OCCC(C)CC(C)CC(C)CCC
CHEM : Diisotridecyl Phosphonate
MOL FOR: C26 H55 O3 P1
MOL WT : 446.70
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 10.21
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 10.21
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -11.178
Water Solubility at 25 deg C (mg/L): 2.967e-006
Applicant's summary and conclusion
- Conclusions:
- Using the WSKOW v1.43 model in EPISUITE v4.11, the water solubility was estimated to be 2.967e-006 mg/L. The substance is expected to be insoluble in water.
- Executive summary:
The following results were determined using the WSKOW v1.43 model in EPISUITE v4.11:
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 2.967e-006 mg/L
SMILES : O=P(OCCC(C)CC(C)CC(C)CCC)OCCC(C)CC(C)CC(C)CCC
CHEM : Diisotridecyl Phosphonate
MOL FOR: C26 H55 O3 P1
MOL WT : 446.70
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 10.21
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 10.21
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -11.178
Water Solubility at 25 deg C (mg/L): 2.967e-006
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